REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jd5_1_B DATA FIRST_RESID 1 DATA SEQUENCE AIAYFIPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 I N -1.322 119.290 120.570 0.069 0.000 2.569 2 I HA 0.858 5.028 4.170 0.000 0.000 0.296 2 I C 0.197 176.379 176.117 0.109 0.000 1.028 2 I CA -0.965 60.379 61.300 0.073 0.000 1.082 2 I CB 2.224 40.268 38.000 0.072 0.000 1.264 2 I HN 1.030 nan 8.210 nan 0.000 0.429 3 A N 5.077 127.937 122.820 0.067 0.000 2.415 3 A HA 0.309 4.629 4.320 0.000 0.000 0.309 3 A C 0.275 177.907 177.584 0.081 0.000 1.356 3 A CA -0.520 51.538 52.037 0.034 0.000 0.998 3 A CB -0.539 18.440 19.000 -0.035 0.000 1.145 3 A HN 0.901 nan 8.150 nan 0.000 0.545 4 Y N 1.279 121.619 120.300 0.067 0.000 2.516 4 Y HA 0.424 4.974 4.550 0.000 0.000 0.291 4 Y C -0.022 175.977 175.900 0.165 0.000 1.131 4 Y CA -0.313 57.841 58.100 0.089 0.000 1.281 4 Y CB -0.048 38.461 38.460 0.082 0.000 1.013 4 Y HN 0.418 nan 8.280 nan 0.000 0.554 5 F N 1.370 121.130 119.950 -0.317 0.000 2.607 5 F HA 0.584 5.111 4.527 -0.000 0.000 0.322 5 F C -1.817 173.863 175.800 -0.201 0.000 1.176 5 F CA -2.028 55.825 58.000 -0.244 0.000 0.977 5 F CB 1.187 39.987 39.000 -0.333 0.000 1.242 5 F HN -0.174 nan 8.300 nan 0.000 0.465 6 I N 7.213 127.263 120.570 -0.867 0.000 2.389 6 I HA 0.350 4.520 4.170 0.000 0.000 0.288 6 I C -2.176 173.383 176.117 -0.931 0.000 0.999 6 I CA -2.163 58.749 61.300 -0.646 0.000 1.129 6 I CB 1.928 39.728 38.000 -0.334 0.000 1.288 6 I HN 0.452 nan 8.210 nan 0.000 0.444 7 P HA -0.058 nan 4.420 nan 0.000 0.253 7 P C -0.609 176.530 177.300 -0.268 0.000 1.159 7 P CA 0.300 63.191 63.100 -0.348 0.000 0.779 7 P CB -0.152 31.486 31.700 -0.104 0.000 0.745 8 D N 0.000 120.267 120.400 -0.222 0.000 6.856 8 D HA 0.000 4.640 4.640 0.000 0.000 0.175 8 D CA 0.000 53.932 54.000 -0.113 0.000 0.868 8 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 8 D HN 0.000 nan 8.370 nan 0.000 0.683